REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1npg_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLSDGEWQQV LNVWGKVEAD IAGHGQEVLI RLFTGHPETL EKFDKFKHLK DATA SEQUENCE TEAEMKASED LKKHGTVVLT ALGGILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISDA IIHVLHSKHP GDFGADAQGA MTKALELFRN DIAAKYKELG DATA SEQUENCE FQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.954 3.960 -0.009 0.000 0.244 1 G C 0.000 174.843 174.900 -0.095 0.000 0.946 1 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 2 L N 1.210 122.322 121.223 -0.185 0.000 2.334 2 L HA 0.654 4.988 4.340 -0.009 0.000 0.275 2 L C 1.305 178.059 176.870 -0.194 0.000 1.036 2 L CA -0.463 54.127 54.840 -0.416 0.000 0.807 2 L CB 1.679 43.026 42.059 -1.187 0.000 1.231 2 L HN 0.831 nan 8.230 nan 0.000 0.438 3 S N -0.341 115.274 115.700 -0.142 0.000 2.634 3 S HA 0.166 4.631 4.470 -0.009 0.000 0.261 3 S C 0.594 175.250 174.600 0.094 0.000 1.271 3 S CA -0.542 57.658 58.200 -0.001 0.000 0.985 3 S CB 0.609 63.800 63.200 -0.015 0.000 0.968 3 S HN 0.613 nan 8.310 nan 0.000 0.568 4 D N 1.310 121.796 120.400 0.144 0.000 2.117 4 D HA -0.023 4.611 4.640 -0.009 0.000 0.197 4 D C 2.099 178.489 176.300 0.151 0.000 0.987 4 D CA 1.615 55.732 54.000 0.194 0.000 0.829 4 D CB -1.034 39.840 40.800 0.123 0.000 0.961 4 D HN 0.774 nan 8.370 nan 0.000 0.460 5 G N 0.984 109.830 108.800 0.077 0.000 2.422 5 G HA2 -0.258 3.697 3.960 -0.009 0.000 0.218 5 G HA3 -0.258 3.697 3.960 -0.009 0.000 0.218 5 G C 1.538 176.460 174.900 0.037 0.000 1.146 5 G CA 0.506 45.636 45.100 0.052 0.000 0.769 5 G HN 0.300 nan 8.290 nan 0.000 0.547 6 E N -0.521 119.669 120.200 -0.018 0.000 2.106 6 E HA -0.111 4.233 4.350 -0.009 0.000 0.192 6 E C 2.185 178.746 176.600 -0.066 0.000 0.984 6 E CA 0.590 56.930 56.400 -0.100 0.000 0.806 6 E CB -0.198 29.363 29.700 -0.232 0.000 0.750 6 E HN 0.708 nan 8.360 nan 0.000 0.458 7 W N 1.609 122.917 121.300 0.013 0.000 2.363 7 W HA -0.178 4.481 4.660 -0.000 0.000 0.296 7 W C 2.611 179.140 176.519 0.016 0.000 1.212 7 W CA 0.880 58.232 57.345 0.011 0.000 1.260 7 W CB 0.062 29.526 29.460 0.008 0.000 1.131 7 W HN 0.156 nan 8.180 nan 0.000 0.530 8 Q N 0.270 120.221 119.800 0.252 0.000 2.084 8 Q HA -0.260 4.075 4.340 -0.009 0.000 0.202 8 Q C 2.187 178.265 176.000 0.130 0.000 0.978 8 Q CA 1.543 57.441 55.803 0.158 0.000 0.844 8 Q CB -0.256 28.547 28.738 0.107 0.000 0.898 8 Q HN 0.357 nan 8.270 nan 0.000 0.426 9 Q N -0.521 119.342 119.800 0.104 0.000 2.079 9 Q HA -0.128 4.206 4.340 -0.009 0.000 0.200 9 Q C 2.230 178.305 176.000 0.124 0.000 0.974 9 Q CA 1.542 57.398 55.803 0.087 0.000 0.840 9 Q CB 0.081 28.848 28.738 0.047 0.000 0.898 9 Q HN 0.309 nan 8.270 nan 0.000 0.430 10 V N 1.410 121.409 119.914 0.141 0.000 2.287 10 V HA -0.263 3.852 4.120 -0.009 0.000 0.248 10 V C 2.226 178.453 176.094 0.222 0.000 1.053 10 V CA 1.585 63.993 62.300 0.181 0.000 1.027 10 V CB -0.500 31.447 31.823 0.206 0.000 0.646 10 V HN 0.343 nan 8.190 nan 0.000 0.447 11 L N 0.319 121.670 121.223 0.215 0.000 2.376 11 L HA -0.085 4.250 4.340 -0.009 0.000 0.219 11 L C 2.379 179.352 176.870 0.172 0.000 1.133 11 L CA 1.125 56.081 54.840 0.193 0.000 0.816 11 L CB -0.658 41.481 42.059 0.134 0.000 0.933 11 L HN 0.481 nan 8.230 nan 0.000 0.449 12 N N 0.364 119.143 118.700 0.132 0.000 2.207 12 N HA -0.115 4.619 4.740 -0.009 0.000 0.182 12 N C 1.816 177.360 175.510 0.057 0.000 1.020 12 N CA 1.019 54.117 53.050 0.081 0.000 0.858 12 N CB 0.299 38.826 38.487 0.066 0.000 0.991 12 N HN 0.078 nan 8.380 nan 0.000 0.427 13 V N 0.772 120.739 119.914 0.089 0.000 2.343 13 V HA -0.188 3.926 4.120 -0.009 0.000 0.247 13 V C 2.108 178.183 176.094 -0.031 0.000 1.051 13 V CA 1.331 63.646 62.300 0.025 0.000 1.036 13 V CB -0.751 31.146 31.823 0.124 0.000 0.654 13 V HN 0.513 nan 8.190 nan 0.000 0.451 14 W N 1.111 122.352 121.300 -0.099 0.000 2.387 14 W HA -0.136 4.518 4.660 -0.011 0.000 0.272 14 W C 2.087 178.515 176.519 -0.153 0.000 1.224 14 W CA 1.264 58.532 57.345 -0.128 0.000 1.210 14 W CB -0.286 29.134 29.460 -0.067 0.000 1.125 14 W HN 0.397 nan 8.180 nan 0.000 0.572 15 G N 0.832 109.597 108.800 -0.058 0.000 2.462 15 G HA2 -0.298 3.657 3.960 -0.009 0.000 0.220 15 G HA3 -0.298 3.657 3.960 -0.009 0.000 0.220 15 G C 1.568 176.310 174.900 -0.263 0.000 1.121 15 G CA 0.875 45.902 45.100 -0.122 0.000 0.758 15 G HN 0.250 nan 8.290 nan 0.000 0.559 16 K N -0.113 120.072 120.400 -0.359 0.000 2.057 16 K HA 0.010 4.325 4.320 -0.009 0.000 0.206 16 K C 2.558 178.780 176.600 -0.630 0.000 1.050 16 K CA 0.994 57.010 56.287 -0.450 0.000 0.935 16 K CB -0.227 31.841 32.500 -0.719 0.000 0.715 16 K HN 0.215 nan 8.250 nan 0.000 0.439 17 V N 2.113 121.450 119.914 -0.962 0.000 2.343 17 V HA -0.213 3.901 4.120 -0.009 0.000 0.247 17 V C 1.845 177.424 176.094 -0.857 0.000 1.051 17 V CA 1.748 63.228 62.300 -1.366 0.000 1.036 17 V CB -0.449 30.324 31.823 -1.750 0.000 0.654 17 V HN 0.331 nan 8.190 nan 0.000 0.451 18 E N 0.456 120.255 120.200 -0.668 0.000 2.338 18 E HA -0.092 4.253 4.350 -0.009 0.000 0.197 18 E C 2.212 178.696 176.600 -0.195 0.000 1.007 18 E CA 0.976 57.173 56.400 -0.338 0.000 0.849 18 E CB -0.223 29.361 29.700 -0.193 0.000 0.774 18 E HN 0.620 nan 8.360 nan 0.000 0.506 19 A N 1.482 124.186 122.820 -0.193 0.000 2.014 19 A HA -0.122 4.192 4.320 -0.009 0.000 0.218 19 A C 1.011 178.572 177.584 -0.037 0.000 1.163 19 A CA 1.114 53.101 52.037 -0.084 0.000 0.652 19 A CB 0.268 19.237 19.000 -0.053 0.000 0.808 19 A HN 0.115 nan 8.150 nan 0.000 0.449 20 D N -1.773 118.608 120.400 -0.031 0.000 2.823 20 D HA 0.193 4.828 4.640 -0.009 0.000 0.255 20 D C 0.282 176.627 176.300 0.075 0.000 1.257 20 D CA -0.510 53.521 54.000 0.052 0.000 0.803 20 D CB -0.237 40.631 40.800 0.115 0.000 1.384 20 D HN -0.010 nan 8.370 nan 0.000 0.541 21 I N 2.012 122.559 120.570 -0.039 0.000 2.286 21 I HA -0.042 4.122 4.170 -0.009 0.000 0.248 21 I C 1.975 178.090 176.117 -0.004 0.000 1.115 21 I CA 1.916 63.176 61.300 -0.067 0.000 1.392 21 I CB 0.039 38.002 38.000 -0.062 0.000 1.065 21 I HN 0.365 nan 8.210 nan 0.000 0.418 22 A N -0.006 122.818 122.820 0.007 0.000 1.898 22 A HA 0.005 4.320 4.320 -0.009 0.000 0.216 22 A C 2.403 179.983 177.584 -0.007 0.000 1.181 22 A CA 1.453 53.493 52.037 0.006 0.000 0.620 22 A CB -1.616 17.389 19.000 0.007 0.000 0.819 22 A HN 0.487 nan 8.150 nan 0.000 0.442 23 G N -1.207 107.588 108.800 -0.007 0.000 2.404 23 G HA2 -0.186 3.768 3.960 -0.009 0.000 0.215 23 G HA3 -0.186 3.768 3.960 -0.009 0.000 0.215 23 G C 1.395 176.226 174.900 -0.113 0.000 1.174 23 G CA 1.224 46.282 45.100 -0.070 0.000 0.780 23 G HN 0.660 nan 8.290 nan 0.000 0.537 24 H N 0.198 119.199 119.070 -0.115 0.000 2.389 24 H HA 0.045 4.595 4.556 -0.009 0.000 0.299 24 H C 2.811 178.070 175.328 -0.114 0.000 1.081 24 H CA 1.321 57.290 56.048 -0.132 0.000 1.345 24 H CB -0.319 29.330 29.762 -0.189 0.000 1.393 24 H HN 0.354 nan 8.280 nan 0.000 0.520 25 G N 0.006 108.819 108.800 0.021 0.000 2.421 25 G HA2 -0.328 3.626 3.960 -0.009 0.000 0.216 25 G HA3 -0.328 3.626 3.960 -0.009 0.000 0.216 25 G C 1.579 176.441 174.900 -0.065 0.000 1.171 25 G CA 0.846 45.935 45.100 -0.018 0.000 0.775 25 G HN 0.452 nan 8.290 nan 0.000 0.543 26 Q N 0.195 119.953 119.800 -0.070 0.000 2.020 26 Q HA -0.147 4.188 4.340 -0.009 0.000 0.202 26 Q C 2.386 178.307 176.000 -0.133 0.000 0.982 26 Q CA 1.761 57.502 55.803 -0.103 0.000 0.838 26 Q CB -0.244 28.445 28.738 -0.081 0.000 0.899 26 Q HN 0.621 nan 8.270 nan 0.000 0.423 27 E N -0.395 119.733 120.200 -0.119 0.000 2.110 27 E HA -0.167 4.177 4.350 -0.009 0.000 0.193 27 E C 2.099 178.636 176.600 -0.106 0.000 0.988 27 E CA 1.330 57.661 56.400 -0.115 0.000 0.804 27 E CB 0.085 29.705 29.700 -0.133 0.000 0.745 27 E HN 0.232 nan 8.360 nan 0.000 0.458 28 V N 1.436 121.292 119.914 -0.096 0.000 2.307 28 V HA -0.248 3.866 4.120 -0.009 0.000 0.245 28 V C 2.292 178.267 176.094 -0.198 0.000 1.045 28 V CA 1.416 63.667 62.300 -0.082 0.000 1.024 28 V CB -0.373 31.430 31.823 -0.032 0.000 0.651 28 V HN 0.268 nan 8.190 nan 0.000 0.449 29 L N -0.705 120.332 121.223 -0.310 0.000 2.017 29 L HA -0.179 4.155 4.340 -0.009 0.000 0.208 29 L C 2.383 178.767 176.870 -0.811 0.000 1.073 29 L CA 1.717 56.143 54.840 -0.691 0.000 0.745 29 L CB -0.524 41.126 42.059 -0.682 0.000 0.894 29 L HN 0.264 nan 8.230 nan 0.000 0.432 30 I N -0.342 119.988 120.570 -0.399 0.000 2.286 30 I HA -0.298 3.866 4.170 -0.009 0.000 0.248 30 I C 2.807 178.832 176.117 -0.154 0.000 1.115 30 I CA 0.990 62.169 61.300 -0.201 0.000 1.392 30 I CB -0.255 37.676 38.000 -0.115 0.000 1.065 30 I HN 0.243 nan 8.210 nan 0.000 0.418 31 R N 1.365 121.773 120.500 -0.154 0.000 2.075 31 R HA -0.179 4.155 4.340 -0.009 0.000 0.232 31 R C 2.136 178.373 176.300 -0.106 0.000 1.126 31 R CA 1.534 57.568 56.100 -0.109 0.000 0.963 31 R CB -0.757 29.511 30.300 -0.054 0.000 0.858 31 R HN 0.250 nan 8.270 nan 0.000 0.435 32 L N -0.304 120.833 121.223 -0.143 0.000 2.017 32 L HA -0.058 4.276 4.340 -0.009 0.000 0.208 32 L C 1.784 178.692 176.870 0.063 0.000 1.073 32 L CA 1.792 56.607 54.840 -0.042 0.000 0.745 32 L CB -0.640 41.320 42.059 -0.164 0.000 0.894 32 L HN 0.133 nan 8.230 nan 0.000 0.432 33 F N -0.032 119.898 119.950 -0.033 0.000 2.146 33 F HA -0.130 4.392 4.527 -0.008 0.000 0.298 33 F C 2.745 178.487 175.800 -0.096 0.000 1.096 33 F CA 1.459 59.422 58.000 -0.062 0.000 1.275 33 F CB -2.012 36.916 39.000 -0.119 0.000 1.008 33 F HN 0.321 nan 8.300 nan 0.000 0.480 34 T N -2.729 111.865 114.554 0.065 0.000 2.857 34 T HA 0.023 4.368 4.350 -0.009 0.000 0.266 34 T C 2.318 176.929 174.700 -0.148 0.000 1.048 34 T CA 1.164 63.240 62.100 -0.040 0.000 1.139 34 T CB -1.045 67.787 68.868 -0.060 0.000 0.874 34 T HN 0.249 nan 8.240 nan 0.000 0.455 35 G N 0.287 108.939 108.800 -0.246 0.000 2.551 35 G HA2 0.031 3.985 3.960 -0.009 0.000 0.216 35 G HA3 0.031 3.985 3.960 -0.009 0.000 0.216 35 G C 0.559 174.910 174.900 -0.916 0.000 1.137 35 G CA 0.032 44.799 45.100 -0.555 0.000 0.798 35 G HN 0.678 nan 8.290 nan 0.000 0.536 36 H N -0.449 118.489 119.070 -0.220 0.000 2.538 36 H HA 0.201 4.751 4.556 -0.009 0.000 0.239 36 H C -2.103 173.168 175.328 -0.096 0.000 1.401 36 H CA -1.351 54.533 56.048 -0.273 0.000 1.499 36 H CB 1.770 31.185 29.762 -0.578 0.000 1.624 36 H HN 0.072 nan 8.280 nan 0.000 0.524 37 P HA -0.224 nan 4.420 nan 0.000 0.220 37 P C 1.768 179.098 177.300 0.051 0.000 1.144 37 P CA 1.269 64.383 63.100 0.024 0.000 0.800 37 P CB 0.399 32.096 31.700 -0.006 0.000 0.772 38 E N -0.388 119.852 120.200 0.067 0.000 2.268 38 E HA -0.157 4.188 4.350 -0.009 0.000 0.195 38 E C 1.437 178.100 176.600 0.106 0.000 0.995 38 E CA 1.934 58.402 56.400 0.113 0.000 0.836 38 E CB -1.487 28.324 29.700 0.186 0.000 0.763 38 E HN 0.327 nan 8.360 nan 0.000 0.491 39 T N -0.300 114.266 114.554 0.020 0.000 2.857 39 T HA -0.083 4.261 4.350 -0.009 0.000 0.266 39 T C 2.022 176.934 174.700 0.353 0.000 1.048 39 T CA 0.820 62.990 62.100 0.116 0.000 1.139 39 T CB -0.414 68.562 68.868 0.179 0.000 0.874 39 T HN 0.121 nan 8.240 nan 0.000 0.455 40 L N 1.453 122.761 121.223 0.142 0.000 2.083 40 L HA 0.003 4.337 4.340 -0.009 0.000 0.209 40 L C 2.365 179.271 176.870 0.059 0.000 1.083 40 L CA 1.742 56.466 54.840 -0.193 0.000 0.752 40 L CB -0.701 41.121 42.059 -0.395 0.000 0.899 40 L HN 0.113 nan 8.230 nan 0.000 0.433 41 E N -0.166 120.092 120.200 0.097 0.000 2.333 41 E HA -0.154 4.190 4.350 -0.009 0.000 0.198 41 E C 1.820 178.499 176.600 0.131 0.000 1.007 41 E CA 0.511 56.973 56.400 0.103 0.000 0.845 41 E CB -0.172 29.588 29.700 0.101 0.000 0.766 41 E HN 0.469 nan 8.360 nan 0.000 0.507 42 K N -0.115 120.395 120.400 0.182 0.000 2.432 42 K HA 0.036 4.350 4.320 -0.009 0.000 0.196 42 K C 0.111 176.630 176.600 -0.134 0.000 1.038 42 K CA 0.146 56.468 56.287 0.057 0.000 0.986 42 K CB -0.023 32.532 32.500 0.091 0.000 0.782 42 K HN 0.067 nan 8.250 nan 0.000 0.485 43 F N 1.420 121.387 119.950 0.028 0.000 2.332 43 F HA 0.174 4.695 4.527 -0.010 0.000 0.368 43 F C 1.085 176.829 175.800 -0.094 0.000 1.110 43 F CA -0.767 57.205 58.000 -0.047 0.000 1.087 43 F CB 1.212 40.236 39.000 0.040 0.000 1.235 43 F HN -0.149 nan 8.300 nan 0.000 0.470 44 D N 1.843 122.260 120.400 0.030 0.000 2.178 44 D HA -0.164 4.471 4.640 -0.009 0.000 0.201 44 D C 1.896 178.192 176.300 -0.008 0.000 0.980 44 D CA 1.221 55.226 54.000 0.009 0.000 0.842 44 D CB 0.122 40.913 40.800 -0.015 0.000 0.948 44 D HN 0.571 nan 8.370 nan 0.000 0.472 45 K N -0.558 119.769 120.400 -0.120 0.000 2.487 45 K HA 0.019 4.334 4.320 -0.009 0.000 0.192 45 K C 0.505 176.951 176.600 -0.256 0.000 1.027 45 K CA 0.444 56.593 56.287 -0.230 0.000 1.054 45 K CB 0.118 32.352 32.500 -0.444 0.000 0.824 45 K HN -0.005 nan 8.250 nan 0.000 0.510 46 F N 1.424 121.372 119.950 -0.003 0.000 2.871 46 F HA 0.218 4.739 4.527 -0.009 0.000 0.344 46 F C 1.302 176.861 175.800 -0.400 0.000 1.078 46 F CA -0.883 56.943 58.000 -0.291 0.000 1.149 46 F CB 0.613 39.331 39.000 -0.470 0.000 1.087 46 F HN -0.011 nan 8.300 nan 0.000 0.557 47 K N 0.484 120.869 120.400 -0.025 0.000 2.360 47 K HA -0.193 4.122 4.320 -0.009 0.000 0.201 47 K C 1.364 177.930 176.600 -0.057 0.000 1.046 47 K CA 2.088 58.346 56.287 -0.048 0.000 0.945 47 K CB -0.861 31.651 32.500 0.021 0.000 0.750 47 K HN 0.473 nan 8.250 nan 0.000 0.464 48 H N 0.298 119.380 119.070 0.020 0.000 2.529 48 H HA 0.173 4.723 4.556 -0.009 0.000 0.277 48 H C 0.334 175.670 175.328 0.013 0.000 0.999 48 H CA -0.051 56.007 56.048 0.016 0.000 1.256 48 H CB -0.261 29.514 29.762 0.022 0.000 1.402 48 H HN 0.024 nan 8.280 nan 0.000 0.566 49 L N 1.998 122.900 121.223 -0.535 0.000 2.407 49 L HA 0.112 4.446 4.340 -0.009 0.000 0.282 49 L C 0.723 177.505 176.870 -0.147 0.000 1.110 49 L CA -0.226 54.426 54.840 -0.313 0.000 0.863 49 L CB 0.767 42.603 42.059 -0.372 0.000 1.207 49 L HN 0.255 nan 8.230 nan 0.000 0.454 50 K N 1.092 121.457 120.400 -0.059 0.000 2.334 50 K HA 0.121 4.436 4.320 -0.009 0.000 0.195 50 K C 0.748 177.328 176.600 -0.034 0.000 1.045 50 K CA 0.362 56.627 56.287 -0.038 0.000 1.004 50 K CB 0.526 33.021 32.500 -0.008 0.000 0.837 50 K HN 0.696 nan 8.250 nan 0.000 0.510 51 T N -3.009 111.526 114.554 -0.031 0.000 2.916 51 T HA 0.288 4.633 4.350 -0.009 0.000 0.292 51 T C 0.908 175.591 174.700 -0.030 0.000 1.055 51 T CA -0.799 61.286 62.100 -0.025 0.000 1.009 51 T CB 2.626 71.485 68.868 -0.014 0.000 1.118 51 T HN 0.007 nan 8.240 nan 0.000 0.497 52 E N 0.695 120.878 120.200 -0.027 0.000 2.153 52 E HA -0.109 4.235 4.350 -0.009 0.000 0.194 52 E C 2.206 178.791 176.600 -0.025 0.000 0.988 52 E CA 1.222 57.606 56.400 -0.027 0.000 0.811 52 E CB -0.419 29.264 29.700 -0.028 0.000 0.746 52 E HN 0.790 nan 8.360 nan 0.000 0.466 53 A N 1.185 123.994 122.820 -0.019 0.000 1.908 53 A HA -0.244 4.071 4.320 -0.009 0.000 0.218 53 A C 1.886 179.467 177.584 -0.006 0.000 1.181 53 A CA 1.731 53.761 52.037 -0.013 0.000 0.627 53 A CB -0.480 18.515 19.000 -0.008 0.000 0.818 53 A HN 0.325 nan 8.150 nan 0.000 0.445 54 E N -0.690 119.509 120.200 -0.002 0.000 2.106 54 E HA -0.150 4.194 4.350 -0.009 0.000 0.192 54 E C 2.081 178.683 176.600 0.003 0.000 0.984 54 E CA 1.283 57.692 56.400 0.016 0.000 0.806 54 E CB -0.276 29.439 29.700 0.025 0.000 0.750 54 E HN 0.670 nan 8.360 nan 0.000 0.458 55 M N 0.611 120.193 119.600 -0.031 0.000 2.086 55 M HA -0.158 4.316 4.480 -0.009 0.000 0.261 55 M C 2.341 178.614 176.300 -0.044 0.000 1.067 55 M CA 1.246 56.512 55.300 -0.056 0.000 1.116 55 M CB -0.121 32.450 32.600 -0.050 0.000 1.348 55 M HN -0.136 nan 8.290 nan 0.000 0.407 56 K N 0.778 121.158 120.400 -0.033 0.000 2.147 56 K HA -0.046 4.268 4.320 -0.009 0.000 0.205 56 K C 1.543 178.134 176.600 -0.015 0.000 1.049 56 K CA 1.552 57.819 56.287 -0.032 0.000 0.936 56 K CB -0.220 32.261 32.500 -0.031 0.000 0.722 56 K HN 0.303 nan 8.250 nan 0.000 0.446 57 A N -0.489 122.331 122.820 0.000 0.000 2.275 57 A HA 0.126 4.441 4.320 -0.009 0.000 0.212 57 A C 0.712 178.319 177.584 0.037 0.000 1.201 57 A CA 0.175 52.221 52.037 0.016 0.000 0.843 57 A CB -0.116 18.896 19.000 0.021 0.000 0.873 57 A HN 0.202 nan 8.150 nan 0.000 0.492 58 S N 0.665 116.390 115.700 0.043 0.000 2.422 58 S HA 0.176 4.641 4.470 -0.009 0.000 0.283 58 S C 0.783 175.431 174.600 0.079 0.000 1.163 58 S CA -0.461 57.791 58.200 0.087 0.000 1.054 58 S CB 0.202 63.464 63.200 0.104 0.000 0.967 58 S HN 0.396 nan 8.310 nan 0.000 0.499 59 E N 3.676 123.930 120.200 0.090 0.000 2.274 59 E HA -0.089 4.255 4.350 -0.009 0.000 0.194 59 E C 1.166 177.841 176.600 0.125 0.000 0.996 59 E CA 0.745 57.194 56.400 0.082 0.000 0.840 59 E CB -0.097 29.643 29.700 0.066 0.000 0.772 59 E HN 0.833 nan 8.360 nan 0.000 0.491 60 D N 0.420 120.930 120.400 0.185 0.000 2.234 60 D HA -0.069 4.566 4.640 -0.009 0.000 0.205 60 D C 2.006 178.539 176.300 0.389 0.000 0.962 60 D CA 0.288 54.448 54.000 0.267 0.000 0.855 60 D CB 0.093 41.065 40.800 0.286 0.000 0.951 60 D HN 0.099 nan 8.370 nan 0.000 0.500 61 L N 0.158 121.549 121.223 0.280 0.000 2.093 61 L HA -0.077 4.257 4.340 -0.009 0.000 0.208 61 L C 2.239 179.138 176.870 0.048 0.000 1.085 61 L CA 1.223 56.057 54.840 -0.009 0.000 0.755 61 L CB -0.269 41.594 42.059 -0.328 0.000 0.904 61 L HN -0.056 nan 8.230 nan 0.000 0.435 62 K N 0.163 120.595 120.400 0.055 0.000 2.057 62 K HA -0.268 4.047 4.320 -0.009 0.000 0.206 62 K C 2.259 178.909 176.600 0.084 0.000 1.050 62 K CA 1.643 57.953 56.287 0.039 0.000 0.935 62 K CB -0.096 32.421 32.500 0.028 0.000 0.715 62 K HN 0.225 nan 8.250 nan 0.000 0.439 63 K N -0.224 120.257 120.400 0.135 0.000 2.009 63 K HA -0.260 4.054 4.320 -0.009 0.000 0.210 63 K C 2.194 178.911 176.600 0.196 0.000 1.049 63 K CA 2.047 58.425 56.287 0.152 0.000 0.929 63 K CB -0.288 32.314 32.500 0.170 0.000 0.714 63 K HN 0.266 nan 8.250 nan 0.000 0.440 64 H N -0.449 118.739 119.070 0.197 0.000 2.421 64 H HA 0.002 4.553 4.556 -0.009 0.000 0.298 64 H C 1.786 177.210 175.328 0.160 0.000 1.087 64 H CA 1.827 58.016 56.048 0.234 0.000 1.330 64 H CB -0.443 29.574 29.762 0.425 0.000 1.388 64 H HN 0.410 nan 8.280 nan 0.000 0.526 65 G N -1.265 107.579 108.800 0.073 0.000 2.422 65 G HA2 -0.263 3.691 3.960 -0.009 0.000 0.218 65 G HA3 -0.263 3.691 3.960 -0.009 0.000 0.218 65 G C 1.772 176.659 174.900 -0.021 0.000 1.146 65 G CA 1.270 46.360 45.100 -0.017 0.000 0.769 65 G HN 0.440 nan 8.290 nan 0.000 0.547 66 T N 0.658 115.217 114.554 0.009 0.000 2.821 66 T HA -0.083 4.261 4.350 -0.009 0.000 0.267 66 T C 2.553 177.260 174.700 0.012 0.000 1.046 66 T CA 1.131 63.242 62.100 0.018 0.000 1.139 66 T CB -0.173 68.716 68.868 0.035 0.000 0.871 66 T HN 0.070 nan 8.240 nan 0.000 0.454 67 V N 1.131 121.035 119.914 -0.017 0.000 2.358 67 V HA -0.130 3.985 4.120 -0.009 0.000 0.246 67 V C 2.613 178.678 176.094 -0.047 0.000 1.047 67 V CA 1.227 63.513 62.300 -0.023 0.000 1.035 67 V CB -0.599 31.212 31.823 -0.021 0.000 0.658 67 V HN 0.308 nan 8.190 nan 0.000 0.452 68 V N -0.216 119.618 119.914 -0.134 0.000 2.270 68 V HA -0.232 3.883 4.120 -0.009 0.000 0.245 68 V C 2.256 178.372 176.094 0.035 0.000 1.043 68 V CA 1.972 64.240 62.300 -0.052 0.000 1.014 68 V CB -0.486 31.301 31.823 -0.060 0.000 0.645 68 V HN 0.432 nan 8.190 nan 0.000 0.447 69 L N -0.454 120.810 121.223 0.068 0.000 2.201 69 L HA -0.123 4.212 4.340 -0.009 0.000 0.212 69 L C 2.543 179.566 176.870 0.256 0.000 1.105 69 L CA 1.451 56.410 54.840 0.199 0.000 0.775 69 L CB -0.887 41.259 42.059 0.146 0.000 0.913 69 L HN 0.382 nan 8.230 nan 0.000 0.440 70 T N 0.033 114.671 114.554 0.140 0.000 2.777 70 T HA -0.112 4.232 4.350 -0.009 0.000 0.266 70 T C 2.066 176.814 174.700 0.079 0.000 1.040 70 T CA 1.265 63.443 62.100 0.129 0.000 1.141 70 T CB -0.076 68.840 68.868 0.081 0.000 0.868 70 T HN 0.439 nan 8.240 nan 0.000 0.444 71 A N 1.423 124.273 122.820 0.050 0.000 1.877 71 A HA -0.022 4.292 4.320 -0.009 0.000 0.216 71 A C 2.232 179.779 177.584 -0.062 0.000 1.186 71 A CA 1.347 53.394 52.037 0.017 0.000 0.620 71 A CB -0.874 18.154 19.000 0.046 0.000 0.822 71 A HN 0.407 nan 8.150 nan 0.000 0.443 72 L N 0.220 121.377 121.223 -0.111 0.000 2.046 72 L HA -0.023 4.311 4.340 -0.009 0.000 0.208 72 L C 2.379 178.950 176.870 -0.499 0.000 1.077 72 L CA 2.353 56.989 54.840 -0.339 0.000 0.747 72 L CB -1.125 40.730 42.059 -0.338 0.000 0.896 72 L HN 0.306 nan 8.230 nan 0.000 0.432 73 G N -1.039 107.527 108.800 -0.390 0.000 2.440 73 G HA2 -0.230 3.724 3.960 -0.009 0.000 0.218 73 G HA3 -0.230 3.724 3.960 -0.009 0.000 0.218 73 G C 1.524 176.198 174.900 -0.377 0.000 1.154 73 G CA 0.607 45.323 45.100 -0.639 0.000 0.767 73 G HN 0.599 nan 8.290 nan 0.000 0.552 74 G N 0.912 109.614 108.800 -0.163 0.000 2.418 74 G HA2 -0.158 3.797 3.960 -0.009 0.000 0.217 74 G HA3 -0.158 3.797 3.960 -0.009 0.000 0.217 74 G C 1.772 176.597 174.900 -0.125 0.000 1.158 74 G CA 0.781 45.819 45.100 -0.104 0.000 0.771 74 G HN 0.448 nan 8.290 nan 0.000 0.545 75 I N 0.321 120.805 120.570 -0.142 0.000 2.252 75 I HA -0.108 4.057 4.170 -0.009 0.000 0.245 75 I C 2.674 178.736 176.117 -0.091 0.000 1.102 75 I CA 0.646 61.901 61.300 -0.075 0.000 1.385 75 I CB -0.181 37.767 38.000 -0.087 0.000 1.064 75 I HN 0.131 nan 8.210 nan 0.000 0.414 76 L N 0.477 121.548 121.223 -0.253 0.000 2.083 76 L HA -0.199 4.135 4.340 -0.009 0.000 0.209 76 L C 2.267 178.979 176.870 -0.263 0.000 1.083 76 L CA 1.389 56.096 54.840 -0.221 0.000 0.752 76 L CB -0.549 41.241 42.059 -0.449 0.000 0.899 76 L HN 0.186 nan 8.230 nan 0.000 0.433 77 K N -0.185 120.056 120.400 -0.266 0.000 2.515 77 K HA -0.085 4.230 4.320 -0.009 0.000 0.196 77 K C 1.541 177.993 176.600 -0.246 0.000 1.038 77 K CA 0.461 56.614 56.287 -0.222 0.000 0.967 77 K CB 0.108 32.518 32.500 -0.150 0.000 0.780 77 K HN 0.122 nan 8.250 nan 0.000 0.483 78 K N 0.794 121.051 120.400 -0.238 0.000 2.426 78 K HA 0.043 4.357 4.320 -0.009 0.000 0.193 78 K C -0.072 176.306 176.600 -0.370 0.000 1.028 78 K CA 0.229 56.394 56.287 -0.204 0.000 1.047 78 K CB 0.220 32.684 32.500 -0.061 0.000 0.821 78 K HN 0.066 nan 8.250 nan 0.000 0.513 79 K N 0.366 120.293 120.400 -0.789 0.000 3.278 79 K HA -0.261 4.054 4.320 -0.009 0.000 0.270 79 K C 0.696 176.731 176.600 -0.940 0.000 0.955 79 K CA 0.339 55.550 56.287 -1.794 0.000 0.723 79 K CB -1.936 29.602 32.500 -1.604 0.000 1.382 79 K HN 0.517 nan 8.250 nan 0.000 0.461 80 G N -0.178 108.329 108.800 -0.489 0.000 2.299 80 G HA2 -0.314 3.641 3.960 -0.009 0.000 0.237 80 G HA3 -0.314 3.641 3.960 -0.009 0.000 0.237 80 G C -0.081 174.354 174.900 -0.776 0.000 1.027 80 G CA 0.375 45.200 45.100 -0.457 0.000 0.619 80 G HN 0.585 nan 8.290 nan 0.000 0.513 81 H N 1.305 120.142 119.070 -0.388 0.000 2.640 81 H HA 0.473 5.024 4.556 -0.009 0.000 0.220 81 H C 1.226 176.469 175.328 -0.141 0.000 1.852 81 H CA 0.470 56.374 56.048 -0.241 0.000 1.275 81 H CB -0.625 29.038 29.762 -0.166 0.000 1.675 81 H HN 0.787 nan 8.280 nan 0.000 0.523 82 H N -0.757 118.328 119.070 0.025 0.000 2.512 82 H HA 0.141 4.691 4.556 -0.010 0.000 0.276 82 H C 1.165 176.512 175.328 0.031 0.000 1.126 82 H CA -0.067 55.997 56.048 0.026 0.000 1.060 82 H CB 0.620 30.402 29.762 0.033 0.000 1.646 82 H HN 0.345 nan 8.280 nan 0.000 0.571 83 E N 2.674 123.012 120.200 0.231 0.000 2.049 83 E HA -0.204 4.141 4.350 -0.009 0.000 0.198 83 E C 2.337 179.000 176.600 0.106 0.000 1.007 83 E CA 2.207 58.704 56.400 0.162 0.000 0.809 83 E CB -0.296 29.459 29.700 0.092 0.000 0.749 83 E HN 0.528 nan 8.360 nan 0.000 0.450 84 A N 0.140 123.012 122.820 0.087 0.000 1.902 84 A HA -0.183 4.131 4.320 -0.009 0.000 0.217 84 A C 2.051 179.671 177.584 0.060 0.000 1.181 84 A CA 1.898 53.972 52.037 0.061 0.000 0.623 84 A CB -0.621 18.407 19.000 0.048 0.000 0.818 84 A HN 0.310 nan 8.150 nan 0.000 0.443 85 E N -0.525 119.719 120.200 0.074 0.000 2.158 85 E HA 0.009 4.354 4.350 -0.009 0.000 0.191 85 E C 1.881 178.512 176.600 0.050 0.000 0.982 85 E CA 0.719 57.156 56.400 0.062 0.000 0.823 85 E CB -0.245 29.494 29.700 0.064 0.000 0.766 85 E HN 0.614 nan 8.360 nan 0.000 0.468 86 L N 0.514 121.757 121.223 0.033 0.000 2.127 86 L HA -0.033 4.302 4.340 -0.009 0.000 0.203 86 L C 2.265 179.131 176.870 -0.007 0.000 1.080 86 L CA 1.086 55.908 54.840 -0.029 0.000 0.768 86 L CB -0.077 41.879 42.059 -0.173 0.000 0.924 86 L HN 0.003 nan 8.230 nan 0.000 0.444 87 K N 0.258 120.670 120.400 0.020 0.000 2.034 87 K HA -0.196 4.118 4.320 -0.009 0.000 0.214 87 K C -0.640 175.980 176.600 0.035 0.000 1.051 87 K CA 2.144 58.446 56.287 0.026 0.000 0.931 87 K CB -1.070 31.449 32.500 0.032 0.000 0.715 87 K HN 0.304 nan 8.250 nan 0.000 0.446 88 P HA -0.169 nan 4.420 nan 0.000 0.217 88 P C 1.541 178.895 177.300 0.091 0.000 1.150 88 P CA 1.323 64.455 63.100 0.054 0.000 0.832 88 P CB -0.026 31.707 31.700 0.055 0.000 0.787 89 L N -0.595 120.691 121.223 0.105 0.000 2.072 89 L HA -0.083 4.251 4.340 -0.009 0.000 0.205 89 L C 2.812 179.790 176.870 0.181 0.000 1.079 89 L CA 1.408 56.350 54.840 0.170 0.000 0.752 89 L CB -1.074 41.040 42.059 0.090 0.000 0.906 89 L HN -0.061 nan 8.230 nan 0.000 0.436 90 A N -0.448 122.422 122.820 0.083 0.000 1.908 90 A HA -0.249 4.066 4.320 -0.009 0.000 0.218 90 A C 2.182 179.870 177.584 0.173 0.000 1.181 90 A CA 1.558 53.687 52.037 0.152 0.000 0.627 90 A CB -0.424 18.625 19.000 0.083 0.000 0.818 90 A HN 0.490 nan 8.150 nan 0.000 0.445 91 Q N -0.150 119.689 119.800 0.065 0.000 2.172 91 Q HA -0.106 4.229 4.340 -0.009 0.000 0.200 91 Q C 2.448 178.384 176.000 -0.107 0.000 0.964 91 Q CA 1.574 57.353 55.803 -0.040 0.000 0.855 91 Q CB -0.229 28.486 28.738 -0.037 0.000 0.918 91 Q HN 0.854 nan 8.270 nan 0.000 0.444 92 S N -0.118 115.566 115.700 -0.026 0.000 2.387 92 S HA -0.153 4.312 4.470 -0.009 0.000 0.226 92 S C 1.515 175.905 174.600 -0.351 0.000 1.026 92 S CA 1.020 59.113 58.200 -0.179 0.000 0.972 92 S CB -0.332 62.850 63.200 -0.030 0.000 0.814 92 S HN 0.391 nan 8.310 nan 0.000 0.477 93 H N 1.548 120.571 119.070 -0.078 0.000 2.462 93 H HA 0.432 4.983 4.556 -0.008 0.000 0.292 93 H C 2.377 177.540 175.328 -0.274 0.000 1.049 93 H CA 1.102 57.169 56.048 0.030 0.000 1.334 93 H CB -0.405 29.501 29.762 0.241 0.000 1.404 93 H HN 0.585 nan 8.280 nan 0.000 0.544 94 A N -0.394 122.156 122.820 -0.449 0.000 1.861 94 A HA -0.074 4.240 4.320 -0.009 0.000 0.212 94 A C 2.283 179.158 177.584 -1.181 0.000 1.199 94 A CA 1.672 52.934 52.037 -1.291 0.000 0.613 94 A CB -0.598 17.596 19.000 -1.344 0.000 0.846 94 A HN 0.376 nan 8.150 nan 0.000 0.446 95 T N -0.768 113.387 114.554 -0.664 0.000 2.937 95 T HA -0.001 4.344 4.350 -0.009 0.000 0.260 95 T C 1.970 176.427 174.700 -0.405 0.000 1.051 95 T CA 1.492 63.309 62.100 -0.473 0.000 1.141 95 T CB 0.021 68.706 68.868 -0.305 0.000 0.879 95 T HN 0.484 nan 8.240 nan 0.000 0.459 96 K N -0.189 119.925 120.400 -0.475 0.000 2.141 96 K HA 0.005 4.319 4.320 -0.009 0.000 0.202 96 K C 1.984 178.328 176.600 -0.427 0.000 1.045 96 K CA 0.492 56.493 56.287 -0.476 0.000 0.971 96 K CB 0.160 32.284 32.500 -0.626 0.000 0.795 96 K HN 0.294 nan 8.250 nan 0.000 0.459 97 H N 1.216 120.119 119.070 -0.278 0.000 2.551 97 H HA 0.139 4.690 4.556 -0.010 0.000 0.266 97 H C -0.092 175.117 175.328 -0.199 0.000 0.964 97 H CA 0.446 56.337 56.048 -0.262 0.000 1.180 97 H CB 0.422 29.965 29.762 -0.364 0.000 1.408 97 H HN 0.064 nan 8.280 nan 0.000 0.563 98 K N 0.692 120.956 120.400 -0.226 0.000 3.244 98 K HA -0.134 4.180 4.320 -0.009 0.000 0.270 98 K C -0.589 176.079 176.600 0.113 0.000 1.016 98 K CA 0.260 56.448 56.287 -0.166 0.000 0.754 98 K CB -1.967 30.539 32.500 0.010 0.000 1.326 98 K HN 0.264 nan 8.250 nan 0.000 0.465 99 I N 1.383 122.015 120.570 0.104 0.000 2.297 99 I HA 0.203 4.367 4.170 -0.009 0.000 0.291 99 I C -1.849 174.479 176.117 0.351 0.000 1.033 99 I CA -2.861 58.564 61.300 0.207 0.000 1.253 99 I CB 0.571 38.784 38.000 0.355 0.000 1.396 99 I HN -0.110 nan 8.210 nan 0.000 0.476 100 P HA 0.079 nan 4.420 nan 0.000 0.267 100 P C 1.233 178.526 177.300 -0.013 0.000 1.200 100 P CA -0.164 62.860 63.100 -0.127 0.000 0.772 100 P CB 1.052 32.448 31.700 -0.508 0.000 0.855 101 I N 2.973 123.570 120.570 0.046 0.000 2.423 101 I HA -0.264 3.901 4.170 -0.009 0.000 0.254 101 I C 1.960 177.977 176.117 -0.167 0.000 1.151 101 I CA 1.868 63.090 61.300 -0.130 0.000 1.421 101 I CB -0.385 37.497 38.000 -0.197 0.000 1.079 101 I HN 0.217 nan 8.210 nan 0.000 0.431 102 K N -0.074 120.200 120.400 -0.210 0.000 2.103 102 K HA -0.227 4.087 4.320 -0.009 0.000 0.207 102 K C 1.911 178.150 176.600 -0.601 0.000 1.048 102 K CA 1.782 57.848 56.287 -0.369 0.000 0.930 102 K CB -0.522 31.780 32.500 -0.330 0.000 0.716 102 K HN 0.371 nan 8.250 nan 0.000 0.444 103 Y N 0.532 120.532 120.300 -0.500 0.000 2.293 103 Y HA -0.069 4.475 4.550 -0.010 0.000 0.291 103 Y C 1.843 177.683 175.900 -0.100 0.000 1.137 103 Y CA 0.699 58.623 58.100 -0.294 0.000 1.202 103 Y CB -0.473 38.044 38.460 0.095 0.000 0.990 103 Y HN 0.009 nan 8.280 nan 0.000 0.537 104 L N -0.417 120.850 121.223 0.072 0.000 2.217 104 L HA -0.155 4.179 4.340 -0.009 0.000 0.211 104 L C 2.420 179.322 176.870 0.053 0.000 1.107 104 L CA 1.297 56.186 54.840 0.082 0.000 0.783 104 L CB -0.397 41.644 42.059 -0.029 0.000 0.919 104 L HN 0.204 nan 8.230 nan 0.000 0.442 105 E N 0.427 120.588 120.200 -0.066 0.000 2.047 105 E HA -0.204 4.140 4.350 -0.009 0.000 0.191 105 E C 2.227 178.890 176.600 0.105 0.000 0.987 105 E CA 1.179 57.564 56.400 -0.024 0.000 0.799 105 E CB 0.027 29.656 29.700 -0.118 0.000 0.752 105 E HN 0.288 nan 8.360 nan 0.000 0.449 106 F N 1.202 121.144 119.950 -0.012 0.000 2.095 106 F HA -0.186 4.335 4.527 -0.010 0.000 0.298 106 F C 2.448 178.259 175.800 0.018 0.000 1.104 106 F CA 0.848 58.781 58.000 -0.111 0.000 1.232 106 F CB -0.907 37.859 39.000 -0.391 0.000 0.987 106 F HN 0.121 nan 8.300 nan 0.000 0.475 107 I N -0.936 119.792 120.570 0.264 0.000 2.493 107 I HA -0.253 3.912 4.170 -0.009 0.000 0.254 107 I C 2.199 178.420 176.117 0.173 0.000 1.160 107 I CA 0.856 62.274 61.300 0.196 0.000 1.445 107 I CB -0.189 37.931 38.000 0.200 0.000 1.086 107 I HN 0.025 nan 8.210 nan 0.000 0.433 108 S N 0.598 116.406 115.700 0.179 0.000 2.355 108 S HA -0.183 4.281 4.470 -0.009 0.000 0.222 108 S C 1.523 176.226 174.600 0.171 0.000 1.031 108 S CA 1.460 59.759 58.200 0.165 0.000 0.993 108 S CB -0.294 63.000 63.200 0.157 0.000 0.859 108 S HN 0.491 nan 8.310 nan 0.000 0.453 109 D N 1.737 122.248 120.400 0.186 0.000 2.144 109 D HA 0.017 4.651 4.640 -0.009 0.000 0.199 109 D C 2.085 178.507 176.300 0.204 0.000 0.984 109 D CA 1.126 55.245 54.000 0.197 0.000 0.834 109 D CB -0.438 40.486 40.800 0.207 0.000 0.955 109 D HN 0.372 nan 8.370 nan 0.000 0.465 110 A N 0.586 123.513 122.820 0.179 0.000 1.933 110 A HA -0.131 4.184 4.320 -0.009 0.000 0.218 110 A C 2.353 180.034 177.584 0.161 0.000 1.175 110 A CA 0.822 52.949 52.037 0.151 0.000 0.628 110 A CB -0.654 18.404 19.000 0.095 0.000 0.814 110 A HN 0.198 nan 8.150 nan 0.000 0.444 111 I N -0.069 120.586 120.570 0.143 0.000 2.226 111 I HA -0.226 3.939 4.170 -0.009 0.000 0.245 111 I C 2.136 178.325 176.117 0.120 0.000 1.100 111 I CA 0.849 62.220 61.300 0.118 0.000 1.374 111 I CB -0.232 37.844 38.000 0.127 0.000 1.057 111 I HN 0.247 nan 8.210 nan 0.000 0.413 112 I N 0.252 120.936 120.570 0.190 0.000 2.226 112 I HA -0.310 3.855 4.170 -0.009 0.000 0.245 112 I C 2.581 178.867 176.117 0.282 0.000 1.100 112 I CA 1.829 63.289 61.300 0.267 0.000 1.374 112 I CB -1.558 36.635 38.000 0.323 0.000 1.057 112 I HN 0.338 nan 8.210 nan 0.000 0.413 113 H N 0.932 120.110 119.070 0.181 0.000 2.321 113 H HA -0.102 4.448 4.556 -0.010 0.000 0.300 113 H C 2.196 177.588 175.328 0.107 0.000 1.087 113 H CA 1.943 58.091 56.048 0.165 0.000 1.319 113 H CB -0.035 29.788 29.762 0.102 0.000 1.379 113 H HN 0.017 nan 8.280 nan 0.000 0.501 114 V N 0.619 120.589 119.914 0.094 0.000 2.407 114 V HA -0.240 3.874 4.120 -0.009 0.000 0.248 114 V C 2.654 178.692 176.094 -0.093 0.000 1.055 114 V CA 1.733 64.019 62.300 -0.024 0.000 1.049 114 V CB -0.604 31.222 31.823 0.006 0.000 0.662 114 V HN 0.415 nan 8.190 nan 0.000 0.455 115 L N -1.025 120.130 121.223 -0.115 0.000 2.046 115 L HA -0.187 4.148 4.340 -0.009 0.000 0.208 115 L C 2.675 179.437 176.870 -0.179 0.000 1.077 115 L CA 1.525 56.206 54.840 -0.264 0.000 0.747 115 L CB -0.797 40.705 42.059 -0.927 0.000 0.896 115 L HN 0.406 nan 8.230 nan 0.000 0.432 116 H N -1.451 117.609 119.070 -0.016 0.000 2.389 116 H HA -0.109 4.440 4.556 -0.011 0.000 0.299 116 H C 2.583 177.859 175.328 -0.086 0.000 1.081 116 H CA 1.571 57.657 56.048 0.064 0.000 1.345 116 H CB 0.066 29.879 29.762 0.085 0.000 1.393 116 H HN 0.230 nan 8.280 nan 0.000 0.520 117 S N 0.287 115.929 115.700 -0.096 0.000 2.383 117 S HA -0.081 4.384 4.470 -0.009 0.000 0.227 117 S C 1.879 176.359 174.600 -0.200 0.000 1.026 117 S CA 1.043 59.139 58.200 -0.173 0.000 0.981 117 S CB 0.162 63.218 63.200 -0.239 0.000 0.818 117 S HN 0.383 nan 8.310 nan 0.000 0.472 118 K N -0.506 119.704 120.400 -0.316 0.000 2.314 118 K HA 0.091 4.405 4.320 -0.009 0.000 0.198 118 K C 0.093 176.242 176.600 -0.752 0.000 1.045 118 K CA 0.568 56.509 56.287 -0.577 0.000 0.988 118 K CB 0.091 32.093 32.500 -0.831 0.000 0.783 118 K HN 0.483 nan 8.250 nan 0.000 0.484 119 H N 0.760 119.798 119.070 -0.053 0.000 2.535 119 H HA 0.186 4.737 4.556 -0.009 0.000 0.232 119 H C -2.618 172.745 175.328 0.059 0.000 1.405 119 H CA -2.071 53.970 56.048 -0.011 0.000 1.224 119 H CB 0.193 29.931 29.762 -0.041 0.000 1.763 119 H HN 0.060 nan 8.280 nan 0.000 0.529 120 P HA 0.011 nan 4.420 nan 0.000 0.263 120 P C 1.184 178.565 177.300 0.135 0.000 1.195 120 P CA 1.266 64.444 63.100 0.131 0.000 0.762 120 P CB 0.973 32.702 31.700 0.048 0.000 0.799 121 G N 3.094 111.997 108.800 0.171 0.000 2.179 121 G HA2 -0.265 3.689 3.960 -0.009 0.000 0.260 121 G HA3 -0.265 3.689 3.960 -0.009 0.000 0.260 121 G C 0.482 175.463 174.900 0.135 0.000 0.977 121 G CA 0.512 45.688 45.100 0.126 0.000 0.641 121 G HN 0.583 nan 8.290 nan 0.000 0.533 122 D N -1.208 119.301 120.400 0.182 0.000 2.538 122 D HA 0.393 5.028 4.640 -0.009 0.000 0.231 122 D C -0.260 176.173 176.300 0.222 0.000 1.229 122 D CA -0.506 53.590 54.000 0.160 0.000 0.828 122 D CB -0.052 40.831 40.800 0.138 0.000 1.035 122 D HN 0.142 nan 8.370 nan 0.000 0.495 123 F N 0.648 120.620 119.950 0.038 0.000 2.769 123 F HA 0.566 5.091 4.527 -0.003 0.000 0.358 123 F C 0.429 176.250 175.800 0.035 0.000 1.285 123 F CA -1.090 56.885 58.000 -0.041 0.000 1.199 123 F CB 0.319 39.189 39.000 -0.217 0.000 1.558 123 F HN -0.097 nan 8.300 nan 0.000 0.583 124 G N 1.615 110.412 108.800 -0.005 0.000 2.716 124 G HA2 0.349 4.303 3.960 -0.009 0.000 0.251 124 G HA3 0.349 4.303 3.960 -0.009 0.000 0.251 124 G C 0.954 175.738 174.900 -0.194 0.000 1.224 124 G CA -0.026 45.035 45.100 -0.065 0.000 0.891 124 G HN 0.805 nan 8.290 nan 0.000 0.561 125 A N 0.323 123.075 122.820 -0.114 0.000 1.892 125 A HA -0.156 4.158 4.320 -0.009 0.000 0.218 125 A C 2.096 179.596 177.584 -0.141 0.000 1.188 125 A CA 2.488 54.452 52.037 -0.122 0.000 0.631 125 A CB -0.644 18.316 19.000 -0.066 0.000 0.822 125 A HN 0.726 nan 8.150 nan 0.000 0.447 126 D N 0.377 120.716 120.400 -0.102 0.000 2.117 126 D HA -0.019 4.616 4.640 -0.009 0.000 0.197 126 D C 1.820 178.057 176.300 -0.105 0.000 0.987 126 D CA 1.606 55.556 54.000 -0.083 0.000 0.829 126 D CB -0.860 39.912 40.800 -0.046 0.000 0.961 126 D HN 0.414 nan 8.370 nan 0.000 0.460 127 A N 0.446 123.187 122.820 -0.133 0.000 1.877 127 A HA -0.248 4.067 4.320 -0.009 0.000 0.216 127 A C 2.294 179.731 177.584 -0.245 0.000 1.186 127 A CA 1.974 53.951 52.037 -0.100 0.000 0.620 127 A CB -0.974 18.032 19.000 0.010 0.000 0.822 127 A HN 0.374 nan 8.150 nan 0.000 0.443 128 Q N -0.537 118.860 119.800 -0.671 0.000 2.119 128 Q HA -0.089 4.245 4.340 -0.009 0.000 0.201 128 Q C 2.000 177.888 176.000 -0.188 0.000 0.972 128 Q CA 1.618 57.027 55.803 -0.655 0.000 0.847 128 Q CB -0.536 27.796 28.738 -0.676 0.000 0.903 128 Q HN 0.553 nan 8.270 nan 0.000 0.433 129 G N 0.379 109.084 108.800 -0.158 0.000 2.418 129 G HA2 -0.250 3.705 3.960 -0.009 0.000 0.217 129 G HA3 -0.250 3.705 3.960 -0.009 0.000 0.217 129 G C 1.444 176.298 174.900 -0.076 0.000 1.158 129 G CA 0.889 45.935 45.100 -0.089 0.000 0.771 129 G HN 0.501 nan 8.290 nan 0.000 0.545 130 A N 0.213 122.987 122.820 -0.078 0.000 1.873 130 A HA 0.066 4.381 4.320 -0.009 0.000 0.215 130 A C 2.320 179.864 177.584 -0.067 0.000 1.186 130 A CA 2.196 54.176 52.037 -0.095 0.000 0.616 130 A CB -0.381 18.578 19.000 -0.069 0.000 0.823 130 A HN 0.369 nan 8.150 nan 0.000 0.442 131 M N 0.137 119.759 119.600 0.038 0.000 2.159 131 M HA -0.088 4.386 4.480 -0.009 0.000 0.263 131 M C 1.937 178.283 176.300 0.076 0.000 1.063 131 M CA 2.343 57.709 55.300 0.111 0.000 1.110 131 M CB -1.049 31.727 32.600 0.294 0.000 1.374 131 M HN 0.365 nan 8.290 nan 0.000 0.411 132 T N 0.358 114.947 114.554 0.058 0.000 2.708 132 T HA -0.142 4.202 4.350 -0.009 0.000 0.266 132 T C 1.839 176.544 174.700 0.009 0.000 1.037 132 T CA 1.626 63.757 62.100 0.051 0.000 1.146 132 T CB -0.165 68.725 68.868 0.036 0.000 0.865 132 T HN 0.430 nan 8.240 nan 0.000 0.435 133 K N 0.895 121.266 120.400 -0.049 0.000 2.097 133 K HA 0.007 4.321 4.320 -0.009 0.000 0.206 133 K C 2.604 179.142 176.600 -0.104 0.000 1.049 133 K CA 1.150 57.382 56.287 -0.092 0.000 0.933 133 K CB -0.245 32.157 32.500 -0.164 0.000 0.717 133 K HN 0.282 nan 8.250 nan 0.000 0.442 134 A N 1.171 123.910 122.820 -0.134 0.000 1.930 134 A HA -0.106 4.208 4.320 -0.009 0.000 0.217 134 A C 2.054 179.681 177.584 0.072 0.000 1.175 134 A CA 1.147 53.129 52.037 -0.092 0.000 0.627 134 A CB -0.479 18.470 19.000 -0.085 0.000 0.815 134 A HN 0.155 nan 8.150 nan 0.000 0.443 135 L N -0.798 120.468 121.223 0.073 0.000 2.156 135 L HA -0.149 4.186 4.340 -0.009 0.000 0.208 135 L C 2.495 179.473 176.870 0.181 0.000 1.095 135 L CA 1.292 56.217 54.840 0.141 0.000 0.770 135 L CB -0.500 41.631 42.059 0.120 0.000 0.914 135 L HN 0.460 nan 8.230 nan 0.000 0.439 136 E N 0.012 120.271 120.200 0.099 0.000 2.106 136 E HA -0.229 4.115 4.350 -0.009 0.000 0.192 136 E C 2.085 178.726 176.600 0.067 0.000 0.984 136 E CA 0.846 57.285 56.400 0.064 0.000 0.806 136 E CB -0.089 29.626 29.700 0.026 0.000 0.750 136 E HN 0.241 nan 8.360 nan 0.000 0.458 137 L N 0.749 122.028 121.223 0.094 0.000 2.017 137 L HA -0.160 4.174 4.340 -0.009 0.000 0.208 137 L C 2.128 179.108 176.870 0.182 0.000 1.073 137 L CA 1.555 56.473 54.840 0.130 0.000 0.745 137 L CB -0.598 41.562 42.059 0.170 0.000 0.894 137 L HN 0.074 nan 8.230 nan 0.000 0.432 138 F N 0.605 120.588 119.950 0.056 0.000 2.065 138 F HA -0.273 4.247 4.527 -0.011 0.000 0.298 138 F C 2.778 178.529 175.800 -0.082 0.000 1.112 138 F CA 2.299 60.276 58.000 -0.039 0.000 1.212 138 F CB -0.503 38.467 39.000 -0.050 0.000 0.975 138 F HN 0.095 nan 8.300 nan 0.000 0.476 139 R N 0.167 120.598 120.500 -0.115 0.000 2.081 139 R HA -0.227 4.107 4.340 -0.009 0.000 0.235 139 R C 2.185 178.335 176.300 -0.249 0.000 1.131 139 R CA 1.886 57.831 56.100 -0.258 0.000 0.960 139 R CB -0.635 29.628 30.300 -0.061 0.000 0.856 139 R HN 0.401 nan 8.270 nan 0.000 0.436 140 N N 0.213 118.838 118.700 -0.124 0.000 2.188 140 N HA -0.134 4.600 4.740 -0.009 0.000 0.184 140 N C 0.943 176.389 175.510 -0.107 0.000 1.018 140 N CA 1.674 54.666 53.050 -0.097 0.000 0.858 140 N CB -0.040 38.425 38.487 -0.036 0.000 0.989 140 N HN 0.206 nan 8.380 nan 0.000 0.426 141 D N -0.263 120.077 120.400 -0.100 0.000 2.183 141 D HA -0.008 4.626 4.640 -0.009 0.000 0.203 141 D C 1.811 178.011 176.300 -0.165 0.000 0.969 141 D CA 0.527 54.484 54.000 -0.070 0.000 0.842 141 D CB -0.016 40.814 40.800 0.051 0.000 0.957 141 D HN 0.395 nan 8.370 nan 0.000 0.484 142 I N 0.774 121.142 120.570 -0.336 0.000 2.353 142 I HA -0.184 3.981 4.170 -0.009 0.000 0.248 142 I C 2.345 178.253 176.117 -0.348 0.000 1.119 142 I CA 0.661 61.723 61.300 -0.396 0.000 1.417 142 I CB -0.098 37.502 38.000 -0.668 0.000 1.078 142 I HN -0.077 nan 8.210 nan 0.000 0.421 143 A N 0.834 123.448 122.820 -0.343 0.000 1.940 143 A HA -0.189 4.125 4.320 -0.009 0.000 0.219 143 A C 2.525 180.080 177.584 -0.049 0.000 1.176 143 A CA 1.854 53.749 52.037 -0.236 0.000 0.631 143 A CB -0.722 18.170 19.000 -0.180 0.000 0.814 143 A HN 0.435 nan 8.150 nan 0.000 0.446 144 A N -0.349 122.445 122.820 -0.045 0.000 1.933 144 A HA -0.128 4.186 4.320 -0.009 0.000 0.218 144 A C 2.064 179.678 177.584 0.049 0.000 1.175 144 A CA 1.720 53.760 52.037 0.005 0.000 0.628 144 A CB -0.295 18.703 19.000 -0.003 0.000 0.814 144 A HN 0.354 nan 8.150 nan 0.000 0.444 145 K N -1.108 119.330 120.400 0.063 0.000 2.155 145 K HA -0.077 4.237 4.320 -0.009 0.000 0.203 145 K C 1.749 178.475 176.600 0.210 0.000 1.052 145 K CA 1.066 57.419 56.287 0.112 0.000 0.948 145 K CB -0.596 31.966 32.500 0.103 0.000 0.728 145 K HN 0.590 nan 8.250 nan 0.000 0.448 146 Y N 1.785 122.092 120.300 0.011 0.000 2.181 146 Y HA -0.150 4.395 4.550 -0.008 0.000 0.288 146 Y C 2.511 178.447 175.900 0.060 0.000 1.146 146 Y CA 1.081 59.225 58.100 0.073 0.000 1.164 146 Y CB -0.407 38.110 38.460 0.096 0.000 0.982 146 Y HN 0.060 nan 8.280 nan 0.000 0.515 147 K N 0.518 121.030 120.400 0.187 0.000 2.097 147 K HA -0.238 4.076 4.320 -0.009 0.000 0.206 147 K C 2.131 178.770 176.600 0.066 0.000 1.049 147 K CA 1.651 57.994 56.287 0.094 0.000 0.933 147 K CB -0.159 32.374 32.500 0.055 0.000 0.717 147 K HN 0.379 nan 8.250 nan 0.000 0.442 148 E N 0.567 120.807 120.200 0.066 0.000 2.058 148 E HA -0.208 4.137 4.350 -0.009 0.000 0.194 148 E C 1.807 178.426 176.600 0.031 0.000 0.997 148 E CA 1.420 57.844 56.400 0.040 0.000 0.801 148 E CB -0.062 29.661 29.700 0.038 0.000 0.746 148 E HN 0.362 nan 8.360 nan 0.000 0.450 149 L N -0.527 120.718 121.223 0.036 0.000 2.478 149 L HA 0.105 4.440 4.340 -0.009 0.000 0.223 149 L C 1.518 178.407 176.870 0.032 0.000 1.140 149 L CA 0.457 55.304 54.840 0.012 0.000 0.842 149 L CB -0.080 41.959 42.059 -0.034 0.000 0.953 149 L HN 0.438 nan 8.230 nan 0.000 0.452 150 G N 0.313 109.142 108.800 0.049 0.000 2.176 150 G HA2 -0.347 3.607 3.960 -0.009 0.000 0.252 150 G HA3 -0.347 3.607 3.960 -0.009 0.000 0.252 150 G C 0.055 174.985 174.900 0.051 0.000 1.024 150 G CA -0.035 45.086 45.100 0.036 0.000 0.755 150 G HN 0.226 nan 8.290 nan 0.000 0.507 151 F N 1.084 120.971 119.950 -0.106 0.000 2.396 151 F HA 0.717 5.238 4.527 -0.010 0.000 0.343 151 F C 0.336 176.082 175.800 -0.090 0.000 1.104 151 F CA -0.761 57.138 58.000 -0.168 0.000 1.161 151 F CB 1.151 39.920 39.000 -0.386 0.000 1.146 151 F HN 0.158 nan 8.300 nan 0.000 0.522 152 Q N 0.000 119.146 119.800 -1.091 0.000 2.315 152 Q HA 0.000 4.334 4.340 -0.009 0.000 0.214 152 Q CA 0.000 55.313 55.803 -0.816 0.000 1.022 152 Q CB 0.000 28.497 28.738 -0.402 0.000 1.108 152 Q HN 0.000 nan 8.270 nan 0.000 0.481